Information card for entry 7202748

Structure parameters

• Formula: C10 H12 Cl N O S
• Calculated formula: C10 H12 Cl N O S
• SMILES: Clc1ccc(NC(=S)OC(C)C)cc1
• Title of publication: Principles of crystal packing in O-isopropyl-N-aryl-thiocarbamides: iPrOC(?S)N(H)C6H4-4-Y: Y = H, Cl, and Me
• Authors of publication: Kuan, Fong Sheen; Mohr, Fabian; Tadbuppa, Primjira P.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 574
• a: 7.1307 ± 0.0006 Å
• b: 19.8847 ± 0.0017 Å
• c: 8.2842 ± 0.0006 Å
• α: 90°
• β: 99.827 ± 0.001°
• γ: 90°
• Cell volume: 1157.4 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No